2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide

• ChemBase编号: 504679
• 分子式: C16H25FN4O3S
• 平均质量: 372.4581032
• 单一同位素质量: 372.1631399
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC(N2CCN(CC2)C)C)c(cc1)F)N
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H25FN4O3S/c1-12(21-9-7-20(2)8-10-21)5-6-19-16(22)14-11-13(25(18,23)24)3-4-15(14)17/h3-4,11-12H,5-10H2,1-2H3,(H,19,22)(H2,18,23,24)
• InChIKey: UJAXTJNDFKDWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.593817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7876453
• LogD (pH = 7.4): -1.0494963
• Log P: -0.08782268
• 摩尔折射率: 95.7608 cm^3
• 极化性: 37.07248 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6